Crystallography Open Database

Information card for entry 2225822

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Coordinates	2225822.cif
Structure factors	2225822.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>catena</i>-Poly[[[aquacopper(II)]bis[μ-bis(3,5-dimethyl-1<i>H</i>- pyrazol-4-yl) selenide] bis(tetrafluoridoborate) bis(triphenylphosphine oxide) monohydrate]
Formula	C56 H64 B2 Cu F8 N8 O5 P2 Se2
Calculated formula	C56 H64 B2 Cu F8 N8 O5 P2 Se2
SMILES	[Cu]1([OH2])([n]2[nH]c(c([Se]c3c([n]([nH]c3C)[Cu]([OH2])[n]3[nH]c(c([Se]c4c([n]1[nH]c4C)C)c3C)C)C)c2C)C)([n]1[nH]c(c([Se]c2c(n[nH]c2C)C)c1C)C)[n]1[nH]c(c([Se]c2c(n[nH]c2C)C)c1C)C.c1(ccccc1)P(=O)(c1ccccc1)c1ccccc1.c1(ccccc1)P(=O)(c1ccccc1)c1ccccc1.c1(ccccc1)P(=O)(c1ccccc1)c1ccccc1.c1(ccccc1)P(=O)(c1ccccc1)c1ccccc1.O.O.O.O.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
Title of publication	<i>catena</i>-Poly[[[aquacopper(II)]bis[μ-bis(3,5-dimethyl-1<i>H</i>-pyrazol-4-yl) selenide]] bis(tetrafluoridoborate) bis(triphenylphosphine oxide) monohydrate]
Authors of publication	Seredyuk, Maksym; Znovjyak, Kateryna O.; Moroz, Yurii S.; Pavlenko, Vadim A.; Fritsky, Igor O.
Journal of publication	Acta Crystallographica Section E
Year of publication	2010
Journal volume	66
Journal issue	5
Pages of publication	m527
a	21.456 ± 0.0004 Å
b	15.359 ± 0.0004 Å
c	18.491 ± 0.0006 Å
α	90°
β	97.74 ± 0.02°
γ	90°
Cell volume	6038.1 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	9
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0526
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.079
Weighted residual factors for all reflections included in the refinement	0.0823
Goodness-of-fit parameter for all reflections included in the refinement	1.156
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181179 (current)	2016-04-03	hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/58.	2225822.cif 2225822.hkl
176789	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22.	2225822.cif 2225822.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2225822.cif 2225822.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2225822.cif 2225822.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2225822.cif 2225822.hkl
1208	2010-06-08	hkl/2/ Adding Fobs data for the most recent Acta Cryst. deposition.	2225822.cif 2225822.hkl
1197	2010-06-06	cif/2/ Adding data from the Acta-Cryst-E-2010_05 processing directory.	2225822.cif